Binding of transmissible gastroenteritis virus and porcine respiratory coronavirus to human and porcine aminopeptidase N receptors as an indicator of cross-species transmission
Fig 5
Analysis of virus binding to APN through molecular dynamics.
(A–B) H-bonds between RBD and APN in complexes involving pAPN (A) and hAPN (B). (C–D) Non-polar contacts between RBD and APN in complexes involving pAPN (C) and hAPN (D). (E–F) Molecular mechanics energy in the gas phase (ΔGgas) for complexes involving pAPN (E) and hAPN (F). (G–H) Solvation energy (ΔGsolv) for complexes involving pAPN (G) and hAPN (H). (I–J) Binding free energy (ΔGtotal) for complexes involving pAPN (I) and hAPN (J). Graphs for complexes involving the TGEV Purdue RBD are shown in blue, the TGEV 133 RBD in green, and the TGEV 133 RBD with additional mutations in yellow. The raw data used in the analysis of H-bonds, non-polar contacts, and the components of binding free energy are provided in S6 Table and S7 Table.